CID 49777515

Methyl [5-(propan-2-ylsulfanyl)-4-({[(5as,6r,8as,12ar)-3,6,9-trimethyl-3,4,5,5a,6,7,8,8a-octahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]carbonyl}amino)-1h-benzimidazol-2-yl]carbamate

Structural Information

Molecular Formula
C28H36N4O7S
SMILES
C[C@@H]1CC[C@H]2C(=C(OC3[C@@]24[C@H]1CCC(O3)(OO4)C)C(=O)NC5=C(C=CC6=C5N=C(N6)NC(=O)OC)SC(C)C)C
InChI
InChI=1S/C28H36N4O7S/c1-13(2)40-19-10-9-18-20(31-25(29-18)32-26(34)35-6)21(19)30-23(33)22-15(4)17-8-7-14(3)16-11-12-27(5)37-24(36-22)28(16,17)39-38-27/h9-10,13-14,16-17,24H,7-8,11-12H2,1-6H3,(H,30,33)(H2,29,31,32,34)/t14-,16+,17+,24?,27?,28-/m1/s1
InChIKey
XQJJHFQTFIOXIL-RGGJLREDSA-N
Compound name
methyl N-[5-propan-2-ylsulfanyl-4-[[(4S,5R,8S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-10-carbonyl]amino]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.23047 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.23775 225.4
[M+Na]+ 595.21969 231.4
[M-H]- 571.22319 230.5
[M+NH4]+ 590.26429 232.9
[M+K]+ 611.19363 232.5
[M+H-H2O]+ 555.22773 220.4
[M+HCOO]- 617.22867 222.6
[M+CH3COO]- 631.24432 229.1
[M+Na-2H]- 593.20514 229.4
[M]+ 572.22992 230.8
[M]- 572.23102 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.